4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

C12H17F3N4O3 — CID 170306568

IUPAC4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCN[C@@H](C)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N4O.C2HF3O2/c1-8-6-14(4-3-11-8)9-5-10(15-2)13-7-12-9;3-2(4,5)1(6)7/h5,7-8,11H,3-4,6H2,1-2H3;(H,6,7)/t8-;/m0./s1
InChIKeyFKUSJXDNUIYQLI-QRPNPIFTSA-N
MW322.29 g/mol
LogP0.92
Rot. Bonds2

About 4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 170306568) has the molecular formula C12H17F3N4O3 and a molecular weight of 322.29 g/mol. Its IUPAC name is 4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID170306568
Molecular FormulaC12H17F3N4O3
Molecular Weight322.29 g/mol
Exact Mass322.13
IUPAC Name4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCN[C@@H](C)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N4O.C2HF3O2/c1-8-6-14(4-3-11-8)9-5-10(15-2)13-7-12-9;3-2(4,5)1(6)7/h5,7-8,11H,3-4,6H2,1-2H3;(H,6,7)/t8-;/m0./s1
InChIKeyFKUSJXDNUIYQLI-QRPNPIFTSA-N
XLogP0.92
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (CID 170306568) is 4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is COc1cc(N2CCN[C@@H](C)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is FKUSJXDNUIYQLI-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H16N4O.C2HF3O2/c1-8-6-14(4-3-11-8)9-5-10(15-2)13-7-12-9;3-2(4,5)1(6)7/h5,7-8,11H,3-4,6H2,1-2H3;(H,6,7)/t8-;/m0./s1.
What are the key properties of 4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 322.29 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170306568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).